CID 122585078

Selgantolimod

Structural Information

Molecular Formula
C14H20FN5O
SMILES
CCCC[C@](C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N
InChI
InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
InChIKey
HTCJUBZBSJQWBW-CQSZACIVSA-N
Compound name
(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

570
Patents

293.1652 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17248 171.2
[M+Na]+ 316.15442 179.0
[M-H]- 292.15792 168.8
[M+NH4]+ 311.19902 182.7
[M+K]+ 332.12836 173.7
[M+H-H2O]+ 276.16246 161.7
[M+HCOO]- 338.16340 187.4
[M+CH3COO]- 352.17905 207.6
[M+Na-2H]- 314.13987 177.6
[M]+ 293.16465 169.9
[M]- 293.16575 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe